Vibrational Frequencies calculated at CCD/6-311G*
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
758 |
724 |
231.97 |
|
|
|
2 |
A' |
714 |
682 |
206.23 |
|
|
|
3 |
A' |
414 |
395 |
11.29 |
|
|
|
4 |
A' |
338 |
323 |
16.87 |
|
|
|
5 |
A" |
680 |
649 |
150.63 |
|
|
|
6 |
A" |
264 |
252 |
0.30 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1584.0 cm
-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 1512.9 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.